1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate

C17H13ClO2S — CID 16528489

IUPAC1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C17H13ClO2S/c1-11(12-7-3-2-4-8-12)20-17(19)16-15(18)13-9-5-6-10-14(13)21-16/h2-11H,1H3
InChIKeyYDASJFHPJCTDID-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.47
Rot. Bonds3

About 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate

1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 16528489) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID16528489
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C17H13ClO2S/c1-11(12-7-3-2-4-8-12)20-17(19)16-15(18)13-9-5-6-10-14(13)21-16/h2-11H,1H3
InChIKeyYDASJFHPJCTDID-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7701039
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 16528492
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824744
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824714
[(2S)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761180
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395258
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7812444
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55416800

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate (CID 16528489) is 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate is CC(OC(=O)c1sc2ccccc2c1Cl)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is YDASJFHPJCTDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-11(12-7-3-2-4-8-12)20-17(19)16-15(18)13-9-5-6-10-14(13)21-16/h2-11H,1H3.
What are the key properties of 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate?
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 316.81 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16528489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).